3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride

C12H16ClNO3 — CID 91654576

IUPAC3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(NCc2ccccc2)CCOC1
InChIInChI=1S/C12H15NO3.ClH/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10;/h1-5,13H,6-9H2,(H,14,15);1H
InChIKeyFJLGIWLHBPXDEU-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.44
Rot. Bonds4

About 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride

3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride (PubChem CID 91654576) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride
PubChem CID91654576
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(NCc2ccccc2)CCOC1
InChIInChI=1S/C12H15NO3.ClH/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10;/h1-5,13H,6-9H2,(H,14,15);1H
InChIKeyFJLGIWLHBPXDEU-UHFFFAOYSA-N
XLogP1.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride?
The IUPAC name of 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride (CID 91654576) is 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride?
The canonical SMILES for 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1(NCc2ccccc2)CCOC1.
What is the InChIKey of 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride?
The InChIKey is FJLGIWLHBPXDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c14-11(15)12(6-7-16-9-12)13-8-10-4-2-1-3-5-10;/h1-5,13H,6-9H2,(H,14,15);1H.
What are the key properties of 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride?
3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)oxolane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 91654576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).